1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepane

• ChemBase编号: 508489
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)cc(n[nH]1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C22H31FN4O/c1-15(2)19-12-20(25-24-19)22(28)27-11-5-10-26(21(14-27)16(3)4)13-17-6-8-18(23)9-7-17/h6-9,12,15-16,21H,5,10-11,13-14H2,1-4H3,(H,24,25)
• InChIKey: PGRUMAMLKKFWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-(5-isopropyl-2H-pyrazole-3-carbonyl)-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 9.729963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4690629
• LogD (pH = 7.4): 3.2326837
• Log P: 3.8318326
• 摩尔折射率: 111.4465 cm^3
• 极化性: 42.03749 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.47
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5